Laszlo just finished a really neat script which automatically crops alkyl-chains off of experimental structures in order to build core models. Well done, Laszlo!

Hi Sgt.Joe,
Well, OPV molecules and polymers tend to have side groups such as alkyl-chains which can play a role in their processing or in the packing of the bulk material, i.e., they can act like spacers and force the individual molecules into a specific desired position relative to all the other molecules in the bulk. At the moment however we mostly study their basic photophysics which is mostly determined by the chromophoric backbone from which these side chains dangle. The backbone is usually constituted by a conjugated pi-system which can absorb the sunlight. So what Laszlo's script does is to automatically cut out the important part of some of the molecules we study.
Best wishes
Your Harvard CEP team

This morning we had our monthly phone conference with the IBM WCG team and all seems to be going well. Crunching on :).

Hi lawrencehardin,
well, I guess that formulation was a bit ambiguous :). The part we cut out is the part we keep (like a cookie) and the rest has to go.
Best wishes
Your Harvard CEP team

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